|
Analogs
-
32150186
-
-
4217364
-
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.52 |
-2.34 |
-17.39 |
3 |
7 |
0 |
115 |
264.332 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.52 |
-1.85 |
-49.6 |
2 |
7 |
-1 |
113 |
263.324 |
3 |
↓
|
|
|
Analogs
-
4217364
-
-
32150186
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-10-E |
Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
50 |
0.54 |
Binding ≤ 10μM
|
CAH2-11-E |
Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic |
Eukaryotes |
6 |
0.61 |
Binding ≤ 10μM
|
CAH4-12-E |
Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic |
Eukaryotes |
25 |
0.56 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.06 |
0.02 |
-16.76 |
3 |
7 |
0 |
115 |
306.413 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.06 |
0.51 |
-49.38 |
2 |
7 |
-1 |
113 |
305.405 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-10-E |
Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
460 |
0.52 |
Binding ≤ 10μM
|
CAH2-11-E |
Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic |
Eukaryotes |
9 |
0.66 |
Binding ≤ 10μM
|
CAH4-12-E |
Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic |
Eukaryotes |
130 |
0.57 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.53 |
-2.97 |
-14.19 |
3 |
8 |
0 |
124 |
280.331 |
4 |
↓
|
|
|
Analogs
-
39332864
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-10-E |
Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH10-2-E |
Carbonic Anhydrase-related Protein 10 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH11-2-E |
Carbonic Anhydrase-related Protein 2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH12-8-E |
Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH13-2-E |
Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH14-7-E |
Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH2-11-E |
Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH3-5-E |
Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH4-12-E |
Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH5A-2-E |
Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH5B-2-E |
Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH6-1-E |
Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH7-7-E |
Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH8-2-E |
Carbonic Anhydrase-related Protein 8 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
CAH9-10-E |
Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic |
Eukaryotes |
258 |
0.66 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-0.77 |
-3.07 |
-18.21 |
2 |
7 |
0 |
101 |
236.278 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.77 |
-3.59 |
-51.44 |
1 |
7 |
-1 |
103 |
235.27 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 52 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-10-E |
Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
7100 |
1.03 |
Binding ≤ 10μM
|
CAH2-11-E |
Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic |
Eukaryotes |
9200 |
1.01 |
Binding ≤ 10μM
|
CAH9-10-E |
Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic |
Eukaryotes |
9300 |
1.01 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.65 |
0.39 |
-39.66 |
2 |
3 |
-1 |
52 |
132.193 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 22 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-10-E |
Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
4500 |
0.75 |
Binding ≤ 10μM
|
CAH2-11-E |
Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic |
Eukaryotes |
8800 |
0.71 |
Binding ≤ 10μM
|
CAH9-10-E |
Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic |
Eukaryotes |
9500 |
0.70 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.39 |
1.44 |
-48.99 |
1 |
4 |
-1 |
55 |
174.23 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-10-E |
Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
7000 |
0.33 |
Binding ≤ 10μM
|
CAH2-11-E |
Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic |
Eukaryotes |
9300 |
0.32 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.32 |
9.12 |
-46.35 |
1 |
5 |
-1 |
58 |
327.414 |
3 |
↓
|
|
|
|
|
Analogs
-
32150186
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-10-E |
Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH10-2-E |
Carbonic Anhydrase-related Protein 10 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH11-2-E |
Carbonic Anhydrase-related Protein 2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH12-8-E |
Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH13-2-E |
Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH14-7-E |
Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH2-11-E |
Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH3-5-E |
Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH4-12-E |
Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH5A-2-E |
Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH5B-2-E |
Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH6-1-E |
Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH7-7-E |
Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH8-2-E |
Carbonic Anhydrase-related Protein 8 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
CAH9-10-E |
Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic |
Eukaryotes |
550 |
0.52 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-1.40 |
-2.86 |
-52.35 |
3 |
9 |
-1 |
155 |
279.279 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-1.40 |
-2.37 |
-92.86 |
2 |
9 |
-2 |
153 |
278.271 |
5 |
↓
|
|
|
Analogs
-
4217364
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 38 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH-1-A |
Carbonic Anhydrase (cluster #1 Of 2), Archaea |
Archaea |
60 |
0.78 |
Binding ≤ 10μM
|
CYNT-2-B |
Carbonic Anhydrase (cluster #2 Of 3), Bacterial |
Bacteria |
9 |
0.87 |
Binding ≤ 10μM
|
P96878-1-B |
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial |
Bacteria |
12 |
0.85 |
Binding ≤ 10μM
|
Y1284-1-B |
Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial |
Bacteria |
481 |
0.68 |
Binding ≤ 10μM
|
B5SU02-5-E |
Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
16 |
0.84 |
Binding ≤ 10μM
|
C0IX24-4-E |
Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
74 |
0.77 |
Binding ≤ 10μM
|
CAH1-10-E |
Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
900 |
0.65 |
Binding ≤ 10μM
|
CAH10-2-E |
Carbonic Anhydrase-related Protein 10 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
440 |
0.68 |
Binding ≤ 10μM
|
CAH11-2-E |
Carbonic Anhydrase-related Protein 2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
440 |
0.68 |
Binding ≤ 10μM
|
CAH12-8-E |
Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Binding ≤ 10μM |
CAH13-2-E |
Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
490 |
0.68 |
Binding ≤ 10μM
|
CAH14-7-E |
Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
440 |
0.68 |
Binding ≤ 10μM
|
CAH15-6-E |
Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
72 |
0.77 |
Binding ≤ 10μM
|
CAH2-11-E |
Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic |
Eukaryotes |
7 |
0.88 |
Binding ≤ 10μM
|
CAH3-5-E |
Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.88 |
Binding ≤ 10μM
|
CAH4-12-E |
Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic |
Eukaryotes |
72 |
0.77 |
Binding ≤ 10μM
|
CAH5A-2-E |
Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic |
Eukaryotes |
7 |
0.88 |
Binding ≤ 10μM
|
CAH5B-2-E |
Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic |
Eukaryotes |
54 |
0.78 |
Binding ≤ 10μM |
CAH6-1-E |
Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
7 |
0.88 |
Binding ≤ 10μM
|
CAH7-7-E |
Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic |
Eukaryotes |
16 |
0.84 |
Binding ≤ 10μM
|
CAH8-2-E |
Carbonic Anhydrase-related Protein 8 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
440 |
0.68 |
Binding ≤ 10μM
|
CAH9-10-E |
Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic |
Eukaryotes |
1000 |
0.65 |
Binding ≤ 10μM
|
Q2PCB5-1-E |
Carbonic Anhydrase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5720 |
0.56 |
Binding ≤ 10μM |
CAH1-3-E |
Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
250 |
0.71 |
Functional ≤ 10μM
|
CAH2-1-E |
Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.92 |
Functional ≤ 10μM
|
CAH4-1-E |
Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
70 |
0.77 |
Functional ≤ 10μM
|
CAH9-1-E |
Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
25 |
0.82 |
Functional ≤ 10μM
|
CAN-3-F |
Carbonic Anhydrase (cluster #3 Of 3), Fungal |
Fungi |
83 |
0.76 |
Binding ≤ 10μM
|
Q3I4V7-2-F |
Carbonic Anhydrase 2 (cluster #2 Of 4), Fungal |
Fungi |
10 |
0.86 |
Binding ≤ 10μM
|
Q5AJ71-3-F |
Carbonic Anhydrase (cluster #3 Of 4), Fungal |
Fungi |
40 |
0.80 |
Binding ≤ 10μM
|
Q6FTL6-1-F |
Carbonic Anhydrase (cluster #1 Of 1), Fungal |
Fungi |
11 |
0.86 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-1.15 |
-4.36 |
-19.16 |
3 |
7 |
0 |
115 |
222.251 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-1.15 |
-3.88 |
-51.46 |
2 |
7 |
-1 |
113 |
221.243 |
2 |
↓
|
|